XQR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.47Å
C1	C6	doub	1.38Å	1.38Å	Aromatic
C1	C35	sing	1.38Å	1.40Å	Aromatic
C2	F3	sing	1.40Å	1.37Å
C2	F4	sing	1.40Å	1.32Å
C2	F5	sing	1.40Å	1.32Å
C6	C7	sing	1.38Å	1.34Å	Aromatic
C7	C8	doub	1.38Å	1.35Å	Aromatic
C8	C9	sing	1.51Å	1.54Å
C8	C34	sing	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.51Å	1.54Å
C10	C11	doub	1.39Å	1.42Å	Aromatic
C10	N33	sing	1.32Å	1.37Å	Aromatic
C11	C12	sing	1.51Å	1.45Å
C11	C30	sing	1.38Å	1.44Å	Aromatic
C12	N13	sing	1.47Å	1.45Å
N13	C28	sing	1.47Å	1.46Å
C28	C29	sing	1.53Å	1.49Å
C29	C30	sing	1.50Å	1.52Å
C30	N31	doub	1.33Å	1.36Å	Aromatic
N31	C32	sing	1.32Å	1.39Å	Aromatic
C32	N33	doub	1.32Å	1.37Å	Aromatic
C34	C35	doub	1.38Å	1.43Å	Aromatic
C28	H51	sing	1.09Å	1.10Å
C28	H50	sing	1.09Å	1.10Å
C6	H36	sing	1.08Å	1.08Å
C7	H37	sing	1.08Å	1.08Å
C9	H39	sing	1.09Å	1.10Å
C9	H38	sing	1.09Å	1.10Å
C12	H41	sing	1.09Å	1.10Å
C12	H40	sing	1.09Å	1.10Å
C29	H53	sing	1.09Å	1.10Å
C29	H52	sing	1.09Å	1.10Å
C32	H54	sing	1.08Å	1.08Å
C34	H55	sing	1.08Å	1.08Å
C35	H56	sing	1.08Å	1.08Å
N13	C3	sing	1.35Å	49.93Å
C3	S1	sing	1.76Å	0.00Å
S1	C5	sing	1.76Å	0.00Å
C5	C13	sing	1.39Å	0.00Å	Aromatic
C13	C14	doub	1.38Å	0.00Å	Aromatic
C14	C15	sing	1.38Å	0.00Å	Aromatic
C15	C16	doub	1.38Å	0.00Å	Aromatic
C16	C17	sing	1.38Å	0.00Å	Aromatic
C17	C5	doub	1.39Å	0.00Å	Aromatic
C15	S2	sing	1.76Å	0.00Å
S2	O2	doub	1.42Å	0.00Å
S2	N1	sing	1.66Å	0.00Å
S2	O3	doub	1.42Å	0.00Å
C3	O1	doub	1.22Å	0.00Å
C13	H1	sing	1.08Å	0.00Å
C14	H2	sing	1.08Å	0.00Å
C16	H3	sing	1.08Å	0.00Å
C17	H4	sing	1.08Å	0.00Å
N1	H5	sing	0.97Å	0.00Å
N1	H6	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	117.0°	120.0°
C2	C1	C35	120.4°	120.0°
C1	C2	F3	111.3°	109.5°
C1	C2	F4	111.2°	109.5°
C1	C2	F5	114.5°	109.4°
C6	C1	C35	122.4°	120.0°
C1	C6	C7	118.3°	120.0°
C1	C6	H36	120.8°	120.0°
C1	C35	C34	116.7°	120.0°
C1	C35	H56	121.7°	119.9°
F3	C2	F4	106.4°	109.5°
F3	C2	F5	112.0°	109.5°
F4	C2	F5	100.7°	109.4°
C6	C7	C8	122.8°	119.9°
C7	C6	H36	120.8°	119.9°
C6	C7	H37	118.6°	120.0°
C7	C8	C9	117.6°	120.0°
C7	C8	C34	120.5°	120.0°
C8	C7	H37	118.6°	120.0°
C9	C8	C34	121.7°	120.0°
C8	C9	C10	106.2°	109.5°
C8	C9	H39	110.3°	109.5°
C8	C9	H38	110.3°	109.4°
C8	C34	C35	119.1°	120.0°
C8	C34	H55	120.4°	120.0°
C9	C10	C11	125.4°	120.4°
C9	C10	N33	113.1°	120.4°
C10	C9	H39	110.3°	109.5°
C10	C9	H38	110.3°	109.5°
C11	C10	N33	121.5°	119.3°
C10	C11	C12	120.9°	118.8°
C10	C11	C30	118.3°	118.6°
C10	N33	C32	115.2°	120.6°
C12	C11	C30	120.8°	122.6°
C11	C12	N13	114.7°	109.5°
C11	C12	H41	108.1°	109.4°
C11	C12	H40	108.1°	109.5°
C11	C30	C29	122.7°	122.9°
C11	C30	N31	121.5°	118.7°
C12	N13	C28	123.3°	117.4°
N13	C12	H41	108.1°	109.5°
N13	C12	H40	108.2°	109.5°
C12	N13	C3	16.1°	121.3°
N13	C28	C29	114.1°	108.0°
N13	C28	H51	108.3°	109.8°
N13	C28	H50	108.3°	109.8°
C28	N13	C3	107.2°	121.3°
C28	C29	C30	111.3°	110.7°
C29	C28	H51	108.3°	109.7°
C29	C28	H50	108.3°	109.8°
C28	C29	H53	109.0°	109.2°
C28	C29	H52	109.0°	109.2°
C29	C30	N31	115.7°	118.4°
C30	C29	H53	109.0°	109.3°
C30	C29	H52	109.0°	109.2°
C30	N31	C32	114.6°	121.1°
N31	C32	N33	128.9°	121.7°
N31	C32	H54	115.5°	119.1°
N33	C32	H54	115.6°	119.1°
C35	C34	H55	120.5°	120.0°
C34	C35	H56	121.6°	120.1°
H51	C28	H50	109.5°	109.8°
H39	C9	H38	109.5°	109.5°
H41	C12	H40	109.5°	109.4°
H53	C29	H52	109.5°	109.1°
N13	C3	S1	90.0°	120.0°
N13	C3	O1	90.0°	120.0°
C3	S1	C5	90.0°	100.0°
S1	C3	O1	90.0°	120.0°
S1	C5	C13	90.0°	120.1°
S1	C5	C17	90.0°	120.0°
C5	C13	C14	90.0°	119.9°
C13	C5	C17	90.0°	119.9°
C5	C13	H1	90.0°	120.1°
C13	C14	C15	90.0°	120.1°
C14	C13	H1	90.0°	120.1°
C13	C14	H2	90.0°	119.9°
C14	C15	C16	90.0°	120.2°
C14	C15	S2	90.0°	119.9°
C15	C14	H2	90.0°	120.0°
C15	C16	C17	90.0°	120.0°
C16	C15	S2	90.0°	119.9°
C15	C16	H3	90.0°	119.9°
C16	C17	C5	90.0°	119.9°
C17	C16	H3	90.0°	120.0°
C16	C17	H4	90.0°	120.0°
C5	C17	H4	90.0°	120.1°
C15	S2	O2	90.0°	106.4°
C15	S2	N1	90.0°	107.2°
C15	S2	O3	90.0°	106.4°
O2	S2	N1	90.0°	106.4°
O2	S2	O3	90.0°	123.1°
N1	S2	O3	90.0°	106.4°
S2	N1	H5	90.0°	120.0°
S2	N1	H6	90.0°	120.0°
H5	N1	H6	90.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C35	174.9°	179.7°
C1	C2	F3	F4	121.3°	120.1°
C1	C2	F3	F5	129.6°	120.0°
C1	C2	F4	F5	121.7°	119.9°
C2	C1	C6	C7	170.9°	180.0°
C2	C1	C35	C34	173.0°	179.7°
C2	C1	C6	H36	9.1°	0.0°
C2	C1	C35	H56	7.0°	0.0°
C6	C1	C2	F3	120.6°	90.0°
C6	C1	C2	F4	2.1°	150.0°
C6	C1	C2	F5	111.2°	30.0°
C1	C6	C7	H36	180.0°	180.0°
C1	C6	C7	C8	3.8°	0.0°
C6	C1	C35	C34	1.7°	0.6°
C1	C6	C7	H37	176.3°	179.9°
C6	C1	C35	H56	178.3°	179.7°
C35	C1	C2	F3	64.4°	90.3°
C35	C1	C2	F4	177.1°	29.8°
C35	C1	C2	F5	63.8°	149.7°
C35	C1	C6	C7	4.0°	0.3°
C1	C35	C34	C8	0.8°	0.6°
C1	C35	C34	H56	180.0°	179.7°
C35	C1	C6	H36	176.0°	179.7°
C1	C35	C34	H55	179.1°	179.7°
F3	C2	F4	F5	116.9°	120.0°
C6	C7	C8	H37	180.0°	179.9°
C6	C7	C8	C9	177.6°	180.0°
C6	C7	C8	C34	1.3°	0.0°
C7	C8	C9	C34	176.2°	180.0°
C7	C8	C9	C10	102.1°	90.0°
C7	C8	C34	C35	1.1°	0.3°
C8	C7	C6	H36	176.2°	180.0°
C7	C8	C9	H39	138.4°	30.0°
C7	C8	C9	H38	17.3°	150.0°
C7	C8	C34	H55	178.9°	180.0°
C8	C9	C10	H39	119.5°	120.0°
C8	C9	C10	H38	119.5°	119.9°
C8	C9	C10	C11	84.7°	90.0°
C8	C9	C10	N33	93.1°	89.8°
C9	C8	C34	C35	175.0°	179.7°
C9	C8	C7	H37	2.5°	0.1°
C8	C9	H39	H38	121.5°	119.9°
C9	C8	C34	H55	5.0°	0.0°
C34	C8	C9	C10	81.6°	90.0°
C8	C34	C35	H55	180.0°	179.7°
C34	C8	C7	H37	178.7°	179.9°
C34	C8	C9	H39	37.9°	150.0°
C34	C8	C9	H38	158.9°	30.0°
C8	C34	C35	H56	179.2°	179.7°
C9	C10	C11	N33	177.6°	179.7°
C9	C10	C11	C12	5.5°	0.2°
C9	C10	C11	C30	176.4°	179.8°
C9	C10	N33	C32	176.5°	179.5°
C10	C9	H39	H38	121.5°	120.0°
C10	C11	C12	C30	178.1°	179.6°
C10	C11	C12	N13	174.1°	169.1°
C10	C11	C30	C29	177.4°	179.3°
C10	C11	C30	N31	0.4°	0.3°
C11	C10	N33	C32	1.4°	0.2°
C11	C10	C9	H39	155.8°	150.0°
C11	C10	C9	H38	34.7°	30.0°
C10	C11	C12	H41	53.3°	70.9°
C10	C11	C12	H40	65.2°	49.0°
N33	C10	C11	C12	176.9°	179.5°
N33	C10	C11	C30	1.2°	0.1°
C10	N33	C32	N31	0.0°	0.2°
N33	C10	C9	H39	26.4°	30.3°
N33	C10	C9	H38	147.5°	150.3°
C10	N33	C32	H54	180.0°	179.8°
C11	C12	N13	H41	120.7°	120.0°
C11	C12	N13	H40	120.8°	120.0°
C11	C12	N13	C28	17.2°	44.3°
C12	C11	C30	C29	0.7°	1.2°
C12	C11	C30	N31	178.5°	179.2°
C11	C12	H41	H40	117.6°	120.0°
C11	C12	N13	C3	12.7°	135.7°
C30	C11	C12	N13	4.0°	11.4°
C11	C30	C29	C28	21.4°	19.8°
C11	C30	C29	N31	177.9°	179.6°
C11	C30	N31	C32	1.6°	0.3°
C30	C11	C12	H41	124.8°	108.6°
C30	C11	C12	H40	116.8°	131.4°
C11	C30	C29	H53	141.7°	140.2°
C11	C30	C29	H52	98.8°	100.5°
C12	N13	C28	C3	1.3°	179.9°
C12	N13	C28	C29	40.6°	64.2°
C12	N13	C28	H51	80.1°	55.4°
C12	N13	C28	H50	161.3°	176.1°
N13	C12	H41	H40	117.6°	120.0°
C12	N13	C3	S1	90.0°	180.0°
C12	N13	C3	O1	90.0°	0.0°
N13	C28	C29	H51	120.7°	119.7°
N13	C28	C29	H50	120.7°	119.7°
N13	C28	C29	C30	39.2°	47.3°
N13	C28	H51	H50	117.9°	120.7°
C28	N13	C12	H41	103.5°	75.6°
C28	N13	C12	H40	138.0°	164.4°
N13	C28	C29	H53	159.5°	167.7°
N13	C28	C29	H52	81.1°	73.0°
C28	N13	C3	S1	90.0°	0.0°
C28	N13	C3	O1	90.0°	180.0°
C28	C29	C30	H53	120.3°	120.4°
C28	C29	C30	H52	120.3°	120.3°
C28	C29	C30	N31	156.5°	160.6°
C29	C28	H51	H50	117.9°	120.7°
C28	C29	H53	H52	119.1°	119.4°
C29	C28	N13	C3	39.3°	115.8°
C29	C30	N31	C32	176.3°	179.3°
C30	C29	C28	H51	81.5°	72.4°
C30	C29	C28	H50	159.9°	166.9°
C30	C29	H53	H52	119.2°	119.3°
C30	N31	C32	N33	1.5°	0.1°
N31	C30	C29	H53	36.2°	40.2°
N31	C30	C29	H52	83.2°	79.1°
C30	N31	C32	H54	178.5°	179.9°
N31	C32	N33	H54	180.0°	180.0°
H51	C28	C29	H53	38.8°	48.0°
H51	C28	C29	H52	158.3°	167.3°
H51	C28	N13	C3	81.4°	124.5°
H50	C28	C29	H53	79.8°	72.7°
H50	C28	C29	H52	39.6°	46.6°
H50	C28	N13	C3	160.0°	3.8°
H36	C6	C7	H37	3.8°	0.0°
H41	C12	N13	C3	108.1°	104.3°
H40	C12	N13	C3	133.5°	15.7°
H55	C34	C35	H56	0.8°	0.0°
N13	C3	S1	O1	90.0°	180.0°
N13	C3	S1	C5	90.0°	174.9°
C3	S1	C5	C13	90.0°	94.9°
C3	S1	C5	C17	90.0°	85.4°
S1	C5	C13	C17	90.0°	179.7°
S1	C5	C13	C14	90.0°	180.0°
S1	C5	C17	C16	90.0°	179.8°
C5	S1	C3	O1	90.0°	5.1°
S1	C5	C13	H1	90.0°	0.1°
S1	C5	C17	H4	90.0°	0.2°
C5	C13	C14	H1	90.0°	179.9°
C5	C13	C14	C15	90.0°	0.0°
C13	C5	C17	C16	90.0°	0.6°
C5	C13	C14	H2	90.0°	180.0°
C13	C5	C17	H4	90.0°	179.9°
C13	C14	C15	H2	90.0°	180.0°
C13	C14	C15	C16	90.0°	0.0°
C14	C13	C5	C17	90.0°	0.3°
C13	C14	C15	S2	90.0°	180.0°
C14	C15	C16	S2	90.0°	180.0°
C14	C15	C16	C17	90.0°	0.2°
C14	C15	S2	O2	90.0°	23.6°
C14	C15	S2	N1	90.0°	90.0°
C14	C15	S2	O3	90.0°	156.5°
C15	C14	C13	H1	90.0°	179.9°
C14	C15	C16	H3	90.0°	180.0°
C15	C16	C17	H3	90.0°	179.8°
C15	C16	C17	C5	90.0°	0.5°
C16	C15	S2	O2	90.0°	156.4°
C16	C15	S2	N1	90.0°	90.0°
C16	C15	S2	O3	90.0°	23.5°
C16	C15	C14	H2	90.0°	180.0°
C15	C16	C17	H4	90.0°	179.9°
C16	C17	C5	H4	90.0°	179.6°
C17	C16	C15	S2	90.0°	179.8°
C17	C5	C13	H1	90.0°	179.8°
C5	C17	C16	H3	90.0°	179.7°
C15	S2	O2	N1	90.0°	114.1°
C15	S2	O2	O3	90.0°	122.9°
C15	S2	N1	O3	90.0°	113.5°
S2	C15	C14	H2	90.0°	0.0°
S2	C15	C16	H3	90.0°	0.0°
C15	S2	N1	H5	90.0°	0.1°
C15	S2	N1	H6	90.0°	179.9°
O2	S2	N1	O3	90.0°	132.9°
O2	S2	N1	H5	90.0°	113.6°
O2	S2	N1	H6	90.0°	66.5°
S2	N1	H5	H6	90.0°	179.9°
O3	S2	N1	H5	90.0°	113.5°
O3	S2	N1	H6	90.0°	66.4°
H1	C13	C14	H2	90.0°	0.1°
H3	C16	C17	H4	90.0°	0.2°

Release date:	2024-12-18
Definition date:	2023-06-08
Last modified:	2024-12-13
Release status:	REL
Processing site:	RCSB
Derived from:	7G2S